ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate

C14H22N4O3 — CID 58015727

IUPACethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)C(C)C)CNC2(C)C
InChIInChI=1S/C14H22N4O3/c1-6-21-13(20)18-11(16-12(19)8(2)3)9-7-15-14(4,5)10(9)17-18/h8,15H,6-7H2,1-5H3,(H,16,19)
InChIKeyIOOYYYSBZYCUDS-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.82
Rot. Bonds3

About ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 58015727) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID58015727
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)C(C)C)CNC2(C)C
InChIInChI=1S/C14H22N4O3/c1-6-21-13(20)18-11(16-12(19)8(2)3)9-7-15-14(4,5)10(9)17-18/h8,15H,6-7H2,1-5H3,(H,16,19)
InChIKeyIOOYYYSBZYCUDS-UHFFFAOYSA-N
XLogP1.82
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate (CID 58015727) is ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)C(C)C)CNC2(C)C.
What is the InChIKey of ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is IOOYYYSBZYCUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-6-21-13(20)18-11(16-12(19)8(2)3)9-7-15-14(4,5)10(9)17-18/h8,15H,6-7H2,1-5H3,(H,16,19).
What are the key properties of ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-3-(2-methylpropanoylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 58015727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).